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Updated: Mar 8, 2026

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
Published on: January 16, 2016
Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase
Wiktor Beker1, Marc W van der Kamp2,3,4, Adrian J Mulholland3,4
1Advanced Materials Engineering and Modelling Group, Faculty of Chemistry, Wrocław University of Science and Technology , Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland.
Abstract:
We propose a simple atomic multipole electrostatic model to rapidly evaluate the effects of mutation on enzyme activity and test its performance on wild-type and mutant ketosteroid isomerase. The predictions of our atomic multipole model are similar to those obtained with symmetry-adapted perturbation theory at a fraction of the computational cost. We further show that this approach is relatively insensitive to the precise amino acid side chain conformation in mutants and may thus be useful in computational enzyme (re)design.
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